2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C10H9BrO4 — CID 130274654

IUPAC2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O)c(Br)cc21
InChIInChI=1S/C10H9BrO4/c11-7-2-6-5(1-10(13)14)4-15-9(6)3-8(7)12/h2-3,5,12H,1,4H2,(H,13,14)/t5-/m1/s1
InChIKeyJNJCLFUACULKRI-RXMQYKEDSA-N
MW273.08 g/mol
LogP2.11
Rot. Bonds2

About 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 130274654) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID130274654
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1COc2cc(O)c(Br)cc21
InChIInChI=1S/C10H9BrO4/c11-7-2-6-5(1-10(13)14)4-15-9(6)3-8(7)12/h2-3,5,12H,1,4H2,(H,13,14)/t5-/m1/s1
InChIKeyJNJCLFUACULKRI-RXMQYKEDSA-N
XLogP2.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 130274654) is 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O)c(Br)cc21.
What is the InChIKey of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is JNJCLFUACULKRI-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-7-2-6-5(1-10(13)14)4-15-9(6)3-8(7)12/h2-3,5,12H,1,4H2,(H,13,14)/t5-/m1/s1.
What are the key properties of 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 273.08 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-bromo-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 130274654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).